but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine

C43H44F4N8O10S2 — CID 173124240

About but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine

but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 173124240) has the molecular formula C43H44F4N8O10S2 and a molecular weight of 973.00 g/mol. Its IUPAC name is but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
• PubChem CID: 173124240
• Molecular Formula: C43H44F4N8O10S2
• Molecular Weight: 973.00 g/mol
• Exact Mass: 972.26
• IUPAC Name: but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
• SMILES: CNCc1cc(S(=O)(=O)c2ccc(C)nc2)n(-c2cc(F)ccc2F)n1.Cc1ccc(S(=O)(=O)c2cc(CN(CC(C)(C)C)C(=O)O)nn2-c2cc(F)ccc2F)cn1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C22H24F2N4O4S.C17H16F2N4O2S.C4H4O4/c1-14-5-7-17(11-25-14)33(31,32)20-10-16(12-27(21(29)30)13-22(2,3)4)26-28(20)19-9-15(23)6-8-18(19)24;1-11-3-5-14(10-21-11)26(24,25)17-8-13(9-20-2)22-23(17)16-7-12(18)4-6-15(16)19;5-3(6)1-2-4(7)8/h5-11H,12-13H2,1-4H3,(H,29,30);3-8,10,20H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: SMFDQYHDPYLZSY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 256.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.00
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?

The IUPAC name of but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine (CID 173124240) is but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine.

What is the SMILES notation for but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?

The canonical SMILES for but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2ccc(C)nc2)n(-c2cc(F)ccc2F)n1.Cc1ccc(S(=O)(=O)c2cc(CN(CC(C)(C)C)C(=O)O)nn2-c2cc(F)ccc2F)cn1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?

The InChIKey is SMFDQYHDPYLZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S.C17H16F2N4O2S.C4H4O4/c1-14-5-7-17(11-25-14)33(31,32)20-10-16(12-27(21(29)30)13-22(2,3)4)26-28(20)19-9-15(23)6-8-18(19)24;1-11-3-5-14(10-21-11)26(24,25)17-8-13(9-20-2)22-23(17)16-7-12(18)4-6-15(16)19;5-3(6)1-2-4(7)8/h5-11H,12-13H2,1-4H3,(H,29,30);3-8,10,20H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?

but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 973.00 g/mol, XLogP of 6.33, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2,5-difluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 173124240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).